ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C25H37N5O4 — CID 93143526

IUPACethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(C)c3)NC(=O)N2CC)CC1
InChIInChI=1S/C25H37N5O4/c1-5-26-24(32)29-13-9-12-28(14-15-29)17-20-21(23(31)34-7-3)22(27-25(33)30(20)6-2)19-11-8-10-18(4)16-19/h8,10-11,16,22H,5-7,9,12-15,17H2,1-4H3,(H,26,32)(H,27,33)/t22-/m1/s1
InChIKeyJRMNJMIIYMHDLU-JOCHJYFZSA-N
MW471.60 g/mol
LogP2.64
Rot. Bonds7

About ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93143526) has the molecular formula C25H37N5O4 and a molecular weight of 471.60 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93143526
Molecular FormulaC25H37N5O4
Molecular Weight471.60 g/mol
Exact Mass471.28
IUPAC Nameethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(C)c3)NC(=O)N2CC)CC1
InChIInChI=1S/C25H37N5O4/c1-5-26-24(32)29-13-9-12-28(14-15-29)17-20-21(23(31)34-7-3)22(27-25(33)30(20)6-2)19-11-8-10-18(4)16-19/h8,10-11,16,22H,5-7,9,12-15,17H2,1-4H3,(H,26,32)(H,27,33)/t22-/m1/s1
InChIKeyJRMNJMIIYMHDLU-JOCHJYFZSA-N
XLogP2.64
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6S)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93143525
ethyl 3-ethyl-6-(3-methylphenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823093
ethyl (6R)-3-ethyl-6-(3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139092
ethyl (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98360534
ethyl (6R)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144065
ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139897
ethyl 3-ethyl-6-(3-fluorophenyl)-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823131
ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823144
ethyl (6S)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98360630
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822445
ethyl 4-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823472
ethyl (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93143551

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93143526) is ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(C)c3)NC(=O)N2CC)CC1.
What is the InChIKey of ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JRMNJMIIYMHDLU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H37N5O4/c1-5-26-24(32)29-13-9-12-28(14-15-29)17-20-21(23(31)34-7-3)22(27-25(33)30(20)6-2)19-11-8-10-18(4)16-19/h8,10-11,16,22H,5-7,9,12-15,17H2,1-4H3,(H,26,32)(H,27,33)/t22-/m1/s1.
What are the key properties of ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 471.60 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93143526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).